GENERAL INFO

Title: 000100237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 2 O 2 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1121.46073944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2983 2.4225 -2.3976 3.6472

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7435 -109.1801 -96.4673 2.4375 3.4883 7.3066

JOB |

Energies

Energy Value Units
SCF Done: -1121.46073125 Eh
Zero-point correction 0.217509 Eh
Thermal correction to Energy 0.233808 Eh
Thermal correction to Enthalpy 0.234752 Eh
Thermal correction to Gibbs Free Energy 0.172388 Eh
Sum of electronic and zero-point Energies -1121.243222 Eh
Sum of electronic and thermal Energies -1121.226923 Eh
Sum of electronic and thermal Enthalpies -1121.225979 Eh
Sum of electronic and thermal Free Energies -1121.288343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5080 -2.8357 2.2370 3.6474

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9616 -109.8107 -96.4229 4.2514 -5.4722 5.6531

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